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IBS-ZINC00310689

 MMsINC code: MMs01734730
Type: Ionized
Formula: C19H13N2O3S-
SMILES:   S=C(Nc1ccccc1C(=O)[O-])NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O3S/c22-17(14-10-5-7-12-6-1-2-8-13(12)14)21-19(25)20-16-11-4-3-9-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.92609  SlogP: 2.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810961  Sterimol/B1: 2.17697  Sterimol/B2: 3.81734  Sterimol/B3: 5.72372
  Sterimol/B4: 5.83669  Sterimol/L: 16.5714 
 
 Surface and Volume Properties
  Accessible surface: 584.765  Positive charged surface: 255.424  Negative charged surface: 319.092  Volume: 316
  Hydrophobic surface: 410.554  Hydrophilic surface: 174.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01734729
IBS-ZINC00310689